Spektraris NMR
Rhusemialins A
Common Name: Rhusemialins A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H34O11/c1-38-23-12-18(13-24(39-2)29(23)36)27-20(15-42-26(35)8-6-16-5-7-21(33)22(34)9-16)19(14-32)10-17-11-25(40-3)30(37)31(41-4)28(17)27/h5-9,11-13,19-20,27,32-34,36-37H,10,14-15H2,1-4H3/b8-6+/t19-,20-,27+/m0/s1
InChIKey: InChIKey=MFFDBMCFAFUUKG-PVXIIKDLSA-N
Formula: C31H34O11
Molecular Weight: 582.596253
Exact Mass: 582.210112
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Ouyang, M.A., Wein, Y.S., Su, R.K., Kuo, Y.H. Chem Pharm Bull (2007) 55, 804-7
Species:
Notes: Family : Lignans, Type : Lignans, Group : Cyclolignans; 13 C Spectrum from Naproc 13: José Luis López-Pérez, Roberto Therón, Esther del Olmo, David Díaz: NAPROC-13: a database for the dereplication of natural product mixtures in bioassay-guided protocols. Bioinformatics 23(23):3256-3257 (2007)
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 (C) | 130 |
| 2 (C) | 107.8 |
| 3 (C) | 147.4 |
| 4 (C) | 138.7 |
| 5 (C) | 146.7 |
| 6 (CH) | 125.8 |
| 7 (CH2) | 33.7 |
| 8 (CH) | 40.9 |
| 9 (CH2) | 66.3 |
| 1' (C) | 138.9 |
| 2' (CH) | 106.6 |
| 3' (C) | 149 |
| 4' (C) | 134.6 |
| 5' (C) | 149 |
| 6' (CH) | 106.6 |
| 7' (CH) | 43.3 |
| 8' (CH) | 45.9 |
| 9' (CH2) | 66.6 |
| 1'' (C) | 127.6 |
| 2'' (CH) | 115.1 |
| 3'' (C) | 148.7 |
| 4'' (C) | 149.5 |
| 5'' (CH) | 116.5 |
| 6'' (CH) | 123 |
| 7'' (CH) | 147 |
| 8'' (CH) | 115 |
| 9'' (C) | 169.3 |
| 3a (CH3) | 60.3 |
| 5a (CH3) | 56.8 |
| 3'a (CH3) | 56.9 |
| 5'a (CH3) | 56.9 |
